7UP2
NDM1-inhibitor co-structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1. |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.560, 67.420, 40.180 |
| Unit cell angles | 90.00, 91.67, 90.00 |
Refinement procedure
| Resolution | 16.540 - 1.130 |
| R-factor | 0.1624 |
| Rwork | 0.162 |
| R-free | 0.17310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zr9 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 67.420 | 67.420 | 1.180 |
| High resolution limit [Å] | 1.130 | 4.080 | 1.130 |
| Rmerge | 0.054 | 0.038 | 0.531 |
| Rmeas | 0.065 | 0.046 | 0.632 |
| Rpim | 0.036 | 0.025 | 0.341 |
| Total number of observations | 247297 | 5688 | 27680 |
| Number of reflections | 75372 | 1698 | 8366 |
| <I/σ(I)> | 11.9 | 30.5 | 2.1 |
| Completeness [%] | 96.6 | 98.1 | 95.1 |
| Redundancy | 3.3 | 3.3 | 3.3 |
| CC(1/2) | 0.994 | 0.995 | 0.759 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | .2 M magnesium chloride 0.1 M tris hydrochloride pH 8.5 25.0 w/v polyethylene glycol 3350 |
